相关论文: First-principles investigation of transient curren…

We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to the…

The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…

To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…

We put forward a first-principle NonEquilibrium Green's Function (NEGF) approach to calculate the transient photoabsorption spectrum of optically thin samples. The method can deal with pump fields of arbitrary strength, frequency and…

The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…

As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…

We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…

We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…

The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…

We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…

In the study the response time of ultrafast transistor and peak transient current to prevent melt down of nano-chips, the first principles transient current calculation plays an essential role in nanoelectronics. The first principles…

We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…

We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…

Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…

Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…

This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…